2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide

C31H42N6O2 — CID 72550612

IUPAC2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C
InChIInChI=1S/C31H42N6O2/c1-7-8-23-15-21(4)35-31(39)27(23)19-33-30(38)26-16-25(17-28(22(26)5)34-20(2)3)24-9-10-29(32-18-24)37-13-11-36(6)12-14-37/h9-10,15-18,20,34H,7-8,11-14,19H2,1-6H3,(H,33,38)(H,35,39)
InChIKeyBUADPKQHLDXMLK-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.51
Rot. Bonds9

About 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide

2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide (PubChem CID 72550612) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide
PubChem CID72550612
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C
InChIInChI=1S/C31H42N6O2/c1-7-8-23-15-21(4)35-31(39)27(23)19-33-30(38)26-16-25(17-28(22(26)5)34-20(2)3)24-9-10-29(32-18-24)37-13-11-36(6)12-14-37/h9-10,15-18,20,34H,7-8,11-14,19H2,1-6H3,(H,33,38)(H,35,39)
InChIKeyBUADPKQHLDXMLK-UHFFFAOYSA-N
XLogP4.51
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide?
The IUPAC name of 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide (CID 72550612) is 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide.
What is the SMILES notation for 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide?
The canonical SMILES for 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C.
What is the InChIKey of 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide?
The InChIKey is BUADPKQHLDXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-7-8-23-15-21(4)35-31(39)27(23)19-33-30(38)26-16-25(17-28(22(26)5)34-20(2)3)24-9-10-29(32-18-24)37-13-11-36(6)12-14-37/h9-10,15-18,20,34H,7-8,11-14,19H2,1-6H3,(H,33,38)(H,35,39).
What are the key properties of 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide?
2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide has a molecular weight of 530.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 72550612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).